Materials Data on Li2VSiO4 by Materials Project

Abstract

Li2VSiO4 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 92°. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.84–2.07 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 2.09–2.56 Å. In the second V2+ site, V2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.08–2.74 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of V–O bond distances ranging from 2.11–2.61 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–53°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent V2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two V2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form distorted corner-sharing OLi2VSi tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two V2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, two equivalent V2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two V2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2VSi tetrahedra. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent V2+, and one Si4+ atom.